LEARNING OUTCOMES
After the course, the student
- has the basic knowledge of the new means for materials design that modern computational chemistry in atomistic and molecular level detail provides. Modelling provides access to materials properties with high efficiency.
- knows the basics of computational quantum chemistry, especially the Density Functional Theory (DFT). The course focuses on practical calculations of crystalline materials and surfaces.
- can model various materials properties with modern quantum chemistry software.
- is familiar with empirical, force field based molecular modelling based on molecular dynamics and Monte Carlo methods.
- can set up, perform and analyze simulations of simple biomolecular and soft matter systems in water solutions.
Credits: 5
Schedule: 26.02.2024 - 03.05.2024
Teacher in charge (valid for whole curriculum period):
Teacher in charge (applies in this implementation): Maria Sammalkorpi, Kari Laasonen
Contact information for the course (applies in this implementation):
CEFR level (valid for whole curriculum period):
Language of instruction and studies (applies in this implementation):
Teaching language: English. Languages of study attainment: English
CONTENT, ASSESSMENT AND WORKLOAD
Content
valid for whole curriculum period:
Modelling various types of materials in quantum chemical and molecular modelling levels. Course has introductionary and advanced modules of both quantum chemical modelling and molecular modelling. For completing the course (5cr), 2 out of the 4 modules need to be completed. The quantum chemical part focuses mostly on modelling of crystalline materials, surfaces and surface reactions. In the molecular modelling part, the focus is on basics of biomolecular modelling and aqueous solutions of soft matter.
Assessment Methods and Criteria
valid for whole curriculum period:
Lectures, exercises, assignments
Workload
valid for whole curriculum period:
Lectures 24-36 h
Exercises 12-36 h
Assignments 36 h
Other independent studying 27-51 h
DETAILS
Study Material
valid for whole curriculum period:
T. Engel, Quantum chemistry and spectroscopy (Prentice Hall), or Physical Chemistry,
C.J. Cramer, Essentials of Computational Chemistry (Wiley) and
Andrew Leach, Molecular Modelling: Principles and Applications (2nd Edition), Prentice Hall.
Material given in lectures.
Substitutes for Courses
valid for whole curriculum period:
Prerequisites
valid for whole curriculum period:
FURTHER INFORMATION
Further Information
valid for whole curriculum period:
Course has introductionary and advanced modules of both quantum chemical modelling and molecular modelling. For completing the course (5cr), 2 out of the 4 modules need to be completed. Completing the course by 2 introductory modules is recommended but it is possible to focus course studies fully on quantum chemical modelling (DFT) or on the molecular modelling part (biomolecular modelling and aqueous solutions of soft matter). If you want to complete the two remaining modules, please contact the teachers. This is possible via custom course credit/henkilökohtainen suoritus.
Teaching Language : English
Teaching Period : 2022-2023 Spring IV - V
2023-2024 Spring IV - VA course implementation may be cancelled if the number of students enrolled to the course implementation does not meet the required minimum of five students. In the case of cancelled course implementations, the students enrolled to them must be provided with an alternative way of completing the course or be advised to take some other applicable course.